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ID: ALA1743209
Max Phase: Preclinical
Molecular Formula: C20H32O5
Molecular Weight: 352.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H](O)/C=C/[C@H]1C2CC(OO2)[C@@H]1C/C=C\CCCC(=O)O
Standard InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18?,19?/m0/s1
Standard InChI Key: YIBNHAJFJUQSRA-KOOCKTTBSA-N
Associated Targets(Human)
Glutathione S-transferase Mu 2 77 Activities
Glutathione S-transferase Mu 3 2 Activities
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Hematopoietic prostaglandin D synthase 658 Activities
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Prostaglandin E synthase 3082 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 352.47 | Molecular Weight (Monoisotopic): 352.2250 | AlogP: 4.02 | #Rotatable Bonds: 12 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.36 | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 1.03 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: 2.11 |
References
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
Source
Source(1):